[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium

C9H11FN5O4+ — CID 71296037

IUPAC[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium
SMILESN=[N+]=N[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,11,16H,3H2/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyYRIDFNZYEULFDH-XVFCMESISA-O
MW272.22 g/mol
LogP-1.32
Rot. Bonds3

About [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium

[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium (PubChem CID 71296037) has the molecular formula C9H11FN5O4+ and a molecular weight of 272.22 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium
PubChem CID71296037
Molecular FormulaC9H11FN5O4+
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium
SMILESN=[N+]=N[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,11,16H,3H2/p+1/t4-,6-,7-,8-/m1/s1
InChIKeyYRIDFNZYEULFDH-XVFCMESISA-O
XLogP-1.32
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159487979
1-[(2S,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 92531646
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
CID 70523066
CID 70523066
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3R,4R,5R)-4-dihydroxyphosphinothioyloxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122480567

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium?
The IUPAC name of [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium (CID 71296037) is [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium?
The canonical SMILES for [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium is N=[N+]=N[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium?
The InChIKey is YRIDFNZYEULFDH-XVFCMESISA-O. The full InChI is InChI=1S/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,11,16H,3H2/p+1/t4-,6-,7-,8-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium?
[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium has a molecular weight of 272.22 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]imino-iminoazanium is sourced from PubChem (CID 71296037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).